Molecule card · MolClass #22221

3849

3849: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22221
InChIKey: IWOJWBTVEOHVDZ-QOMKKIOMSA-N
Canonical SMILES: CC4C(=O)N(CCCc1ccccc1)CC(=O)N4(CC(=O)NC(CC2CCCN(C2)C(=N)N)C(=O)c3nccs3)
Standard InChI: InChI=1S/C28H37N7O4S/c1-19-27(39)33(12-5-9-20-7-3-2-4-8-20)18-24(37)35(19)17-23(36)32-22(25(38)26-31-11-14-40-26)15-21-10-6-13-34(16-21)28(29)30/h2-4,7-8,11,14,19,21-22H,5-6,9-10,12-13,15-18H2,1H3,(H3,29,30)(H,32,36)/t19-,21?,22+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2)CCCc3ccccc3)CC4CNCCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

2014#20485
2101#20568
2404#20852
2412#20860
2448#20895
3143#21561
3252#21666
3850#22222
3986#22351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.705 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.607; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3849